N-[(3S,4S,4aS,5R)-3-(Dichloromethyl)-1,5-Dihydroxy-3-Methyl-8-Oxo-4a,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Aminopropanamide
[CAS# 142429-34-3]

Identification

• Name: N-[(3S,4S,4aS,5R)-3-(Dichloromethyl)-1,5-Dihydroxy-3-Methyl-8-Oxo-4a,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Aminopropanamide
• Synonyms: N-[(3S,4S,4As,5R)-3-(Dichloromethyl)-1,5-Dihydroxy-3-Methyl-8-Oxo-4A,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Amino-Propanamide; N-[(3S,4S,4As,5R)-3-(Dichloromethyl)-1,5-Dihydroxy-8-Keto-3-Methyl-4A,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Amino-Propionamide; 6-Deoxybactobolin
• Molecular Formula: C₁₄H₂₀Cl₂N₂O₅
• Molecular Weight: 367.23
• CAS Registry Number: 142429-34-3
• SMILES: [C@@H]12[C@H](NC(=O)C(N)C)[C@](OC(=C1C(=O)CC[C@H]2O)O)(C(Cl)Cl)C
• InChI: 1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19,22H,3-4,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1
• InChIKey: SPXUZCCMYXAYND-MNRSTLFMSA-N

Properties

• Density: 1.482g/cm³ (Cal.)
• Boiling point: 620.219°C at 760 mmHg (Cal.)
• Flash point: 328.897°C (Cal.)